1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide

C47H40F2N10O7 — CID 146204247

About 1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide

1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 146204247) has the molecular formula C47H40F2N10O7 and a molecular weight of 894.90 g/mol. Its IUPAC name is 1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
• PubChem CID: 146204247
• Molecular Formula: C47H40F2N10O7
• Molecular Weight: 894.90 g/mol
• Exact Mass: 894.30
• IUPAC Name: 1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
• SMILES: COc1cc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCC(c5cc(-n6nc(C(N)=O)c7c6C(=O)N(c6ccc(N8CCCC8=O)cc6)CC7)ccc5F)C4=O)cc2)CC3)ccc1F
• InChI: InChI=1S/C47H40F2N10O7/c1-66-37-24-30(13-15-36(37)49)59-42-33(40(53-59)44(51)62)18-22-57(47(42)65)28-10-8-26(9-11-28)55-20-16-31(45(55)63)34-23-29(12-14-35(34)48)58-41-32(39(52-58)43(50)61)17-21-56(46(41)64)27-6-4-25(5-7-27)54-19-2-3-38(54)60/h4-15,23-24,31H,2-3,16-22H2,1H3,(H2,50,61)(H2,51,62)
• InChIKey: WJAOMMRKMNDCRA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 212.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.90
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?

The IUPAC name of 1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide (CID 146204247) is 1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide.

What is the SMILES notation for 1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?

The canonical SMILES for 1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide is COc1cc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCC(c5cc(-n6nc(C(N)=O)c7c6C(=O)N(c6ccc(N8CCCC8=O)cc6)CC7)ccc5F)C4=O)cc2)CC3)ccc1F.

What is the InChIKey of 1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?

The InChIKey is WJAOMMRKMNDCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F2N10O7/c1-66-37-24-30(13-15-36(37)49)59-42-33(40(53-59)44(51)62)18-22-57(47(42)65)28-10-8-26(9-11-28)55-20-16-31(45(55)63)34-23-29(12-14-35(34)48)58-41-32(39(52-58)43(50)61)17-21-56(46(41)64)27-6-4-25(5-7-27)54-19-2-3-38(54)60/h4-15,23-24,31H,2-3,16-22H2,1H3,(H2,50,61)(H2,51,62).

What are the key properties of 1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?

1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 894.90 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[4-[3-carbamoyl-1-(4-fluoro-3-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopyrrolidin-3-yl]-4-fluorophenyl]-7-oxo-6-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 146204247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).